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• W1999764679 abstract "First-principles pseudopotential calculations are employed to study the structural stability of hexagonal MnAs(0001) nanowires. The calculated total energies are combined with a phenomenological model to describe the energy of broken bonds at surfaces and edges. The obtained cohesive energies are fitted by appropriate equations of state to determine the edge and surface energies of various MnAs nanowires. We discuss that occurrence of Mn edges in these nanostructures is not favorable and rather these systems prefer to have sharp As edges. Our study on structural stability is extended to more realistic conditions by applying the ab initio atomistic thermodynamics procedure. The important influence of edges on the stability of the hexagonal MnAs nanowires is confirmed in all parts of our theoretical investigation." @default.
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• W1999764679 date "2009-05-18" @default.
• W1999764679 modified "2023-10-05" @default.
• W1999764679 title "Structural properties of narrow hexagonal MnAs nanowires: Role of edge atoms" @default.
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• W1999764679 doi "https://doi.org/10.1103/physrevb.79.195420" @default.
• W1999764679 hasPublicationYear "2009" @default.
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